3D-QSAR Studies of Novel Cytotoxic Bufadienolides via CoMFA and CoMSIA Approaches

作者：Lin, Hui; Li, Shengrong; Li, Shiyao; Liu, Kangjia; Han, Yushui; Guo, Jialiang; Lin, Longxin; Chang, Yiqun; Xiao, Gaokeng; Chen, Weimin; Sun, Pinghua^*

来源：Letters in Drug Design and Discovery, 2017, 14(3): 306-313.

DOI：10.2174/1570180813666160906150621

• CoMFA
• CoMSIA
• QSAR
• bufadienolides
• cytotoxic activities

Background: Biotransformed bufadienolides are new kind of cytotoxic products with novel structures. @@@ Method: Herein, 3D-QSAR analyses were performed on bufadienolides using CoMFA and CoMSIA to learn the structure-activity relationship and the mechanism of action of these compounds. The cross-validated q(2)value of CoMFA is 0.648 and q(2) value of CoMSIA is 0.635. The non-crossvalidated r(2) value of CoMFA is 0.963 and r(2) values of CoMSIA is 0.961. The 3D-QSAR models we obtained were illustrated through CoMFA and CoMSIA contour plots. @@@ Results: That will be valuable in predicting cytotoxic activities against cancer cells, and could be used to design potent anticancer drugs.

• 出版日期2017
• 单位暨南大学